SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC50 mM TRIS, 50 mM sodium chloride90% H2O/10% D2O7.2ambient298
22D 1H-13C HSQC50 mM TRIS, 50 mM sodium chloride90% H2O/10% D2O7.2ambient298
33D HNCO50 mM TRIS, 50 mM sodium chloride90% H2O/10% D2O7.2ambient298
43D CBCA(CO)NH50 mM TRIS, 50 mM sodium chloride90% H2O/10% D2O7.2ambient298
53D C(CO)NH50 mM TRIS, 50 mM sodium chloride90% H2O/10% D2O7.2ambient298
63D H(CCO)NH50 mM TRIS, 50 mM sodium chloride90% H2O/10% D2O7.2ambient298
73D HNCACB50 mM TRIS, 50 mM sodium chloride90% H2O/10% D2O7.2ambient298
82D 1H-13C HSQC aromatic50 mM TRIS, 50 mM sodium chloride90% H2O/10% D2O7.2ambient298
93D 1H-15N NOESY50 mM TRIS, 50 mM sodium chloride90% H2O/10% D2O7.2ambient298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerINOVA600
2BrukerINOVA700
3VarianINOVA600
4VarianINOVA800
NMR Refinement
MethodDetailsSoftware
simulated annealingFINAL STEP IN WATERSparky
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number100
Conformers Submitted Total Number20
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1chemical shift assignmentSparkyGoddard
2peak pickingSparkyGoddard
3processingNMRPipeDelaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4structure solutionX-PLOR NIHSchwieters, Kuszewski, Tjandra and Clore
5refinementX-PLOR NIHSchwieters, Kuszewski, Tjandra and Clore